Subject: CCL:Frequency Scaling Factors

From: Robert Krawczyk <[email-masked]>
Date: Tue, 17 Aug 1999 11:27:21 -0600

On Fri, 13 Aug 1999, Ruth Tanner wrote:

> 
> Earlier someone was asking about scaling factors for B3LYP cc-pVTZ
> frequency calculations.  Could anyone give me a good reference for scaling
> factors for B3LYP cc-pVDZ, MP2 cc-pVDZ and cc-pVTZ?
The scaling factors for 
cc-pVTZ, B3LYP        is        0.963
cc-pVTZ, MP2        is        0.97.
I am not absolutely sure, so please check! The reference is:

G. Rauhut, P. Pulay, J. Phys. Chem. 99, 3063(1995).

Hope that helps...

Robert

> 
> thank you,
> Ruth
> 
> -----------------------------------------------------------------------------
> Ruth Tanner                                                 [email-masked] 
> M.Sc. Candidate in Physical Chemistry                          University of Guelph
> -----------------------------------------------------------------------------
>    "Women and cats will do as they please, and men and dogs should relax
>    and get used to the idea." --Robert A. Heinlein      
> =============================================================================
> 
> 
> 
> 
> 
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> 
-----------------------------------------------
Robert P. Krawczyk
Universitaet zu Koeln
Institut fuer Physikalische Chemie Lehrstuhl II
Luxemburger Str. 116
50939 Koeln
Tel.: (02 21) 470 - 48 16
Fax.: (02 21) 470 - 51 44
e-mail: [email-masked]
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